{"@context":{"@vocab":"https://cir.nii.ac.jp/schema/1.0/","rdfs":"http://www.w3.org/2000/01/rdf-schema#","dc":"http://purl.org/dc/elements/1.1/","dcterms":"http://purl.org/dc/terms/","foaf":"http://xmlns.com/foaf/0.1/","prism":"http://prismstandard.org/namespaces/basic/2.0/","cinii":"http://ci.nii.ac.jp/ns/1.0/","datacite":"https://schema.datacite.org/meta/kernel-4/","ndl":"http://ndl.go.jp/dcndl/terms/","jpcoar":"https://github.com/JPCOAR/schema/blob/master/2.0/"},"@id":"https://cir.nii.ac.jp/crid/1360004233134539776.json","@type":"Article","productIdentifier":[{"identifier":{"@type":"DOI","@value":"10.1021/acs.jpcc.6b13002"}},{"identifier":{"@type":"URI","@value":"https://pubs.acs.org/doi/pdf/10.1021/acs.jpcc.6b13002"}}],"resourceType":"学術雑誌論文(journal article)","dc:title":[{"@value":"Quantum Chemical Estimation of Acetone Physisorption on Graphene Using Combined Basis Set and Size Extrapolation Schemes"}],"description":[{"notation":[{"@value":"The physisorption of an acetone molecule on hexagonal graphene nanoflakes with increasing size has been investigated using a variety of quantum chemical methods capable of describing weak intermolecular interactions: coupled-cluster theory (CCSD and CCSD(T)), second-order Moller–Plesset perturbation theory with and without spin-component scaling (SCS-MP2 or standard MP2), long-range corrected density functional theory combined with a van der Waals functional (LC-BOP+ALL), meta-generalized gradient approximation functionals (M06-2X and M05-2X), and the dispersion augmented self-consistent-charge density functional tight-binding (SCC-DFTB-D) method. Our benchmark results for model systems as large as dicircumcoronene C96H24 have confirmed the suitability of the SCS-MP2 method for this specific system and the satisfactory performance of the computationally much more economical semiempirical SCC-DFTB-D method. The latter delivers a qualitatively accurate description of physisorption for flakes containing more..."}]}],"creator":[{"@id":"https://cir.nii.ac.jp/crid/1380004233134539904","@type":"Researcher","foaf:name":[{"@value":"Yoshifumi Nishimura"}]},{"@id":"https://cir.nii.ac.jp/crid/1380004233134539905","@type":"Researcher","foaf:name":[{"@value":"Takao Tsuneda"}],"jpcoar:affiliationName":[{"@value":"Fuel\rCell Nanomaterials Center, University of Yamanashi, Kofu 400-0021, Japan"}]},{"@id":"https://cir.nii.ac.jp/crid/1380004233134539906","@type":"Researcher","foaf:name":[{"@value":"Takeshi Sato"}],"jpcoar:affiliationName":[{"@value":"Photon\rScience Center, University of Tokyo, Tokyo 113-8656, Japan"}]},{"@id":"https://cir.nii.ac.jp/crid/1380004233134539776","@type":"Researcher","foaf:name":[{"@value":"Michio Katouda"}],"jpcoar:affiliationName":[{"@value":"Computational\rMolecular Science Research Team, RIKEN Advanced Institute for Computational Science, Kobe, Hyogo 650-0047, Japan"}]},{"@id":"https://cir.nii.ac.jp/crid/1380004233134539907","@type":"Researcher","foaf:name":[{"@value":"Stephan Irle"}]}],"publication":{"publicationIdentifier":[{"@type":"PISSN","@value":"19327447"},{"@type":"EISSN","@value":"19327455"}],"prism:publicationName":[{"@value":"The Journal of Physical Chemistry C"}],"dc:publisher":[{"@value":"American Chemical Society (ACS)"}],"prism:publicationDate":"2017-04-13","prism:volume":"121","prism:number":"16","prism:startingPage":"8999","prism:endingPage":"9010"},"reviewed":"false","url":[{"@id":"https://pubs.acs.org/doi/pdf/10.1021/acs.jpcc.6b13002"}],"createdAt":"2017-04-05","modifiedAt":"2023-04-23","project":[{"@id":"https://cir.nii.ac.jp/crid/1040000781954211712","@type":"Project","projectIdentifier":[{"@type":"KAKEN","@value":"17H01188"},{"@type":"JGN","@value":"JP17H01188"},{"@type":"URI","@value":"https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-17H01188/"}],"notation":[{"@language":"ja","@value":"LC-DFT (長距離補正密度汎関数法）の確立"},{"@language":"en","@value":"Establishment of Long-Range Corrected Density Functional Theory"}]},{"@id":"https://cir.nii.ac.jp/crid/1040000782142723200","@type":"Project","projectIdentifier":[{"@type":"KAKEN","@value":"23225001"},{"@type":"JGN","@value":"JP23225001"},{"@type":"URI","@value":"https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-23225001/"}],"notation":[{"@language":"ja","@value":"密度汎関数理論の新展開"},{"@language":"en","@value":"Development of Density Functional Theory"}]}],"relatedProduct":[{"@id":"https://cir.nii.ac.jp/crid/1360011144438759808","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"A new one-parameter progressive Colle–Salvetti-type correlation functional"}]},{"@id":"https://cir.nii.ac.jp/crid/1360011144570613376","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Improvements on the direct SCF method"}]},{"@id":"https://cir.nii.ac.jp/crid/1360011144584859648","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Sensitivity of Ammonia Interaction with Single-Walled Carbon Nanotube Bundles to the Presence of Defect Sites and Functionalities"}]},{"@id":"https://cir.nii.ac.jp/crid/1360011144730222976","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Capacitance and Conductance of Single-Walled Carbon Nanotubes in the Presence of Chemical Vapors"}]},{"@id":"https://cir.nii.ac.jp/crid/1360011145441478016","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"RI-MP2: first derivatives and global consistency"}]},{"@id":"https://cir.nii.ac.jp/crid/1360011145745656704","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction"}]},{"@id":"https://cir.nii.ac.jp/crid/1360011145753868928","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Quantum Chemical Prediction of Reaction Pathways and Rate Constants for Dissociative Adsorption of CO<i><sub>x</sub></i> and NO<i><sub>x</sub></i> on the Graphite (0001) Surface"}]},{"@id":"https://cir.nii.ac.jp/crid/1360011146432097664","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Nonlocal van der Waals Density Functional Made Simple"}]},{"@id":"https://cir.nii.ac.jp/crid/1360011146469204096","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment"}]},{"@id":"https://cir.nii.ac.jp/crid/1360011146586481152","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon"}]},{"@id":"https://cir.nii.ac.jp/crid/1360292620127136000","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Estimating the Strength of the Water/Single-Layer Graphite Interaction"}]},{"@id":"https://cir.nii.ac.jp/crid/1360292620283348736","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model"}]},{"@id":"https://cir.nii.ac.jp/crid/1360292621550229888","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Van der Waals Density Functional for General Geometries"}]},{"@id":"https://cir.nii.ac.jp/crid/1360574092887957504","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"van der Waals Volumes and Radii"}]},{"@id":"https://cir.nii.ac.jp/crid/1360574093823803008","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Ground states of molecules. 38. The MNDO method. Approximations and parameters"}]},{"@id":"https://cir.nii.ac.jp/crid/1360574094624930304","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Reactions of hydrogen atoms with acetone monolayers adsorbed on graphite monolayer covered Pt(111) surfaces"}]},{"@id":"https://cir.nii.ac.jp/crid/1360574094849789696","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell-Type Expansion Using Quantum-Field Theoretical Methods"}]},{"@id":"https://cir.nii.ac.jp/crid/1360574095458564352","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu"}]},{"@id":"https://cir.nii.ac.jp/crid/1360574095755224192","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Hysteresis in the cyclic adsorption of acetone, ethanol and ethyl acetate on activated carbon"}]},{"@id":"https://cir.nii.ac.jp/crid/1360855568693690880","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Simulation of Water Cluster Assembly on a Graphite Surface"}]},{"@id":"https://cir.nii.ac.jp/crid/1360855568924527744","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Self-Consistent Equations Including Exchange and Correlation Effects"}]},{"@id":"https://cir.nii.ac.jp/crid/1360855569284279680","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Improved second-order Møller–Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies"}]},{"@id":"https://cir.nii.ac.jp/crid/1360855569409325952","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions"}]},{"@id":"https://cir.nii.ac.jp/crid/1360855569536118272","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Origin of Attraction and Directionality of the π/π Interaction:  Model Chemistry Calculations of Benzene Dimer Interaction"}]},{"@id":"https://cir.nii.ac.jp/crid/1360855570222052224","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr"}]},{"@id":"https://cir.nii.ac.jp/crid/1360855570940369152","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Long-range corrected density functional calculations of chemical reactions: Redetermination of parameter"}]},{"@id":"https://cir.nii.ac.jp/crid/1361137043594678784","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties"}]},{"@id":"https://cir.nii.ac.jp/crid/1361137043779059072","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"A density functional study of van der Waals interactions"}]},{"@id":"https://cir.nii.ac.jp/crid/1361137044616829056","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"An Efficient <i>a Posteriori</i> Treatment for Dispersion Interaction in Density-Functional-Based Tight Binding"}]},{"@id":"https://cir.nii.ac.jp/crid/1361137045099503872","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Carbon nanotubes as multifunctional biological transporters and near-infrared agents for selective cancer cell destruction"}]},{"@id":"https://cir.nii.ac.jp/crid/1361137045975518336","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Van der Waals interactions studied by density functional theory"}]},{"@id":"https://cir.nii.ac.jp/crid/1361137046019205504","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Applications of carbon nanotubes in drug delivery"}]},{"@id":"https://cir.nii.ac.jp/crid/1361137046240731392","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Quantum Chemical Study of the Dissociative Adsorption of OH and H<sub>2</sub>O on Pristine and Defective Graphite (0001) Surfaces: Reaction Mechanisms and Kinetics"}]},{"@id":"https://cir.nii.ac.jp/crid/1361418520287101056","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Adsorption of selected volatile organic vapors on multiwall carbon nanotubes"}]},{"@id":"https://cir.nii.ac.jp/crid/1361699994276683648","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Fully optimized contracted Gaussian basis sets for atoms Li to Kr"}]},{"@id":"https://cir.nii.ac.jp/crid/1361699994721863168","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"A benchmark quantum chemical study of the stacking interaction between larger polycondensed aromatic hydrocarbons"}]},{"@id":"https://cir.nii.ac.jp/crid/1361699995045542400","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Temperature and pressure dependence of molecular adsorption on single wall carbon nanotubes and the existence of an “adsorption/desorption pressure gap”"}]},{"@id":"https://cir.nii.ac.jp/crid/1361699996209747456","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Benzene Dimer: High-Level Wave Function and Density Functional Theory Calculations"}]},{"@id":"https://cir.nii.ac.jp/crid/1361981468907722240","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Storage of hydrogen in single-walled carbon nanotubes"}]},{"@id":"https://cir.nii.ac.jp/crid/1361981470223568768","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Nanotube Molecular Wires as Chemical Sensors"}]},{"@id":"https://cir.nii.ac.jp/crid/1361981471343063424","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Note on an Approximation Treatment for Many-Electron Systems"}]},{"@id":"https://cir.nii.ac.jp/crid/1361981471425894912","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Electronic structure calculations on workstation computers: The program system turbomole"}]},{"@id":"https://cir.nii.ac.jp/crid/1362262943303283072","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Long-range corrected density functional study on weakly bound systems: Balanced descriptions of various types of molecular interactions"}]},{"@id":"https://cir.nii.ac.jp/crid/1362262943983049728","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Interaction of Acetone Molecules with Carbon-Nanotube-Supported TiO<sub>2</sub> Nanoparticles:  Possible Applications as Room Temperature Molecular Sensitive Coatings"}]},{"@id":"https://cir.nii.ac.jp/crid/1362262944227535232","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"A density-functional study of van der Waals forces: rare gas diatomics"}]},{"@id":"https://cir.nii.ac.jp/crid/1362544418760615040","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Inhomogeneous Electron Gas"}]},{"@id":"https://cir.nii.ac.jp/crid/1362544420564471040","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Heats of adsorption on carbon black surfaces"}]},{"@id":"https://cir.nii.ac.jp/crid/1362544420799211904","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Coupled-cluster methods with noniterative triple excitations for restricted open-shell Hartree–Fock and other general single determinant reference functions. Energies and analytical gradients"}]},{"@id":"https://cir.nii.ac.jp/crid/1362544421323417344","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors"}]},{"@id":"https://cir.nii.ac.jp/crid/1362825893298901760","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"A long-range-corrected time-dependent density functional theory"}]},{"@id":"https://cir.nii.ac.jp/crid/1362825893860028288","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Combined Experimental and Theoretical Investigation of Polar Organic Adsorption/Desorption from Model Carbonaceous Surfaces:  Acetone on Graphite"}]},{"@id":"https://cir.nii.ac.jp/crid/1362825893931788544","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Can (semi)local density functional theory account for the London dispersion forces?"}]},{"@id":"https://cir.nii.ac.jp/crid/1362825895004797568","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"The Magnitude of the CH/π Interaction between Benzene and Some Model Hydrocarbons"}]},{"@id":"https://cir.nii.ac.jp/crid/1362825896343283840","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Optimization of parameters for semiempirical methods I. Method"}]},{"@id":"https://cir.nii.ac.jp/crid/1363107369724867712","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Systematic convergence of energies with respect to basis set and treatment of electron correlation: focal-point conformational analysis of methanol"}]},{"@id":"https://cir.nii.ac.jp/crid/1363107369755578624","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core–valence and quintuple-ζ basis sets for H to Ar and QZVPP basis sets for Li to Kr"}]},{"@id":"https://cir.nii.ac.jp/crid/1363107371084499328","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"The use of systematic sequences of wave functions for estimating the complete basis set, full configuration interaction limit in water"}]},{"@id":"https://cir.nii.ac.jp/crid/1363388845342514816","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Massively parallel algorithm and implementation of RI-MP2 energy calculation for peta-scale many-core supercomputers"}]},{"@id":"https://cir.nii.ac.jp/crid/1363388845584221184","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"A density-functional study on π-aromatic interaction: Benzene dimer and naphthalene dimer"}]},{"@id":"https://cir.nii.ac.jp/crid/1363670318567281280","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Application of systematic sequences of wave functions to the water dimer"}]},{"@id":"https://cir.nii.ac.jp/crid/1363670318960957440","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"van der Waals Interactions in Density-Functional Theory"}]},{"@id":"https://cir.nii.ac.jp/crid/1363670319341573760","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"A long-range correction scheme for generalized-gradient-approximation exchange functionals"}]},{"@id":"https://cir.nii.ac.jp/crid/1363670319624982016","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Biomedical applications of functionalised carbon nanotubes"}]},{"@id":"https://cir.nii.ac.jp/crid/1363670319766359040","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Dramatic Reduction of IR Vibrational Cross Sections of Molecules Encapsulated in Carbon Nanotubes"}]},{"@id":"https://cir.nii.ac.jp/crid/1363670321081842944","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Density-functional exchange-energy approximation with correct asymptotic behavior"}]},{"@id":"https://cir.nii.ac.jp/crid/1363951793851513856","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Estimates of the Ab Initio Limit for π−π Interactions:  The Benzene Dimer"}]},{"@id":"https://cir.nii.ac.jp/crid/1363951793964425472","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Gaussian basis sets of quadruple zeta valence quality for atoms H–Kr"}]},{"@id":"https://cir.nii.ac.jp/crid/1363951794097461760","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Water Clusters on Graphite:  Methodology for Quantum Chemical A Priori Prediction of Reaction Rate Constants"}]},{"@id":"https://cir.nii.ac.jp/crid/1363951794362548224","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals"}]},{"@id":"https://cir.nii.ac.jp/crid/1363951794560673664","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Accurate description of van der Waals complexes by density functional theory including empirical corrections"}]},{"@id":"https://cir.nii.ac.jp/crid/1363951794732867328","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Interactions with Aromatic Rings"}]},{"@id":"https://cir.nii.ac.jp/crid/1363951794840192768","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Theoretical Studies on Interaction Between Methanol and Functionalized Single-Walled Carbon Nanotubes"}]},{"@id":"https://cir.nii.ac.jp/crid/1363951795004196608","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Basis-set convergence of correlated calculations on water"}]},{"@id":"https://cir.nii.ac.jp/crid/1363951795165639424","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene−Methane, and Benzene−H<sub>2</sub>S"}]},{"@id":"https://cir.nii.ac.jp/crid/1364233268658263040","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Chemisorption of Acetone on Carbon Nanotubes"}]},{"@id":"https://cir.nii.ac.jp/crid/1364233268718195456","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Chemical Detection with a Single-Walled Carbon Nanotube Capacitor"}]},{"@id":"https://cir.nii.ac.jp/crid/1364233269079809408","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Efficient parallel algorithm of second‐order Møller–Plesset perturbation theory with resolution‐of‐identity approximation (RI‐MP2)"}]},{"@id":"https://cir.nii.ac.jp/crid/1364233269305645952","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Hydrogen Storage in Single-Walled Carbon Nanotubes at Room Temperature"}]},{"@id":"https://cir.nii.ac.jp/crid/1364233269825991168","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"RI-MP2: optimized auxiliary basis sets and demonstration of efficiency"}]},{"@id":"https://cir.nii.ac.jp/crid/1364233270244036480","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Interaction of Acetone with Single Wall Carbon Nanotubes at Cryogenic Temperatures: A Combined Temperature Programmed Desorption and Theoretical Study"}]}],"dataSourceIdentifier":[{"@type":"CROSSREF","@value":"10.1021/acs.jpcc.6b13002"},{"@type":"KAKEN","@value":"PRODUCT-20707605"},{"@type":"KAKEN","@value":"PRODUCT-22528361"},{"@type":"OPENAIRE","@value":"doi_dedup___::8934efb805b34f4beb56127d19f3aca1"}]}